2-{[4-(2-ethoxyethyl)piperazin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 633274
• 分子式: C16H25N3O5S2
• 平均质量: 403.5168
• 单一同位素质量: 403.12356292
• SMILES: c1(S(=O)(=O)N2CCN(CC2)CCOCC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCOCCN1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H25N3O5S2/c1-2-24-10-9-18-5-7-19(8-6-18)26(22,23)16-14(15(20)21)12-3-4-17-11-13(12)25-16/h17H,2-11H2,1H3,(H,20,21)
• InChIKey: SINJHHOLLIAKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-ethoxyethyl)piperazin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[4-(2-ethoxyethyl)piperazin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[4-(2-ethoxyethyl)piperazin-1-yl]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.587103
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3790326
• LogD (pH = 7.4): -2.0491042
• Log P: -2.0106816
• 摩尔折射率: 99.7151 cm^3
• 极化性: 39.231293 Å^3
• 极化表面积: 99.18 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.29
• 极化表面积: 99.18 Å^2